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    Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer

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    1801.07841v1.pdf
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    Genre
    Pre-print
    Date
    2018-04
    Author
    Chen, Mohan
    Zheng, Lixin
    Santra, Biswajit
    Ko, Hsin-Yu
    Jr, DiStasio Robert A
    Klein, Michael L
    Car, Roberto
    Wu, Xifan
    Subject
    cond-mat.soft
    cond-mat.soft
    cond-mat.mtrl-sci
    physics.chem-ph
    physics.comp-ph
    Permanent link to this record
    http://hdl.handle.net/20.500.12613/4696
    
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    DOI
    10.1038/s41557-018-0010-2
    Abstract
    Proton transfer via hydronium and hydroxide ions in water is ubiquitous. It underlies acid-base chemistry, certain enzyme reactions, and even infection by the flu. Despite two-centuries of investigation, the mechanism underlying why hydronium diffuses faster than hydroxide in water is still not well understood. Herein, we employ state of the art Density Functional Theory based molecular dynamics, with corrections for nonlocal van der Waals interactions, and self-interaction in the electronic ground state, to model water and the hydrated water ions. At this level of theory, structural diffusion of hydronium preserves the previously recognized concerted behavior. However, by contrast, proton transfer via hydroxide is dominated by stepwise events, arising from a stabilized hyper-coordination solvation structure that discourages proton transfer. Specifically, the latter exhibits non-planar geometry, which agrees with neutron scattering results. Asymmetry in the temporal correlation of proton transfer enables hydronium to diffuse faster than hydroxide.
    Citation to related work
    Springer Science and Business Media LLC
    Has part
    NATURE CHEMISTRY
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    ae974a485f413a2113503eed53cd6c53
    http://dx.doi.org/10.34944/dspace/4678
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